methyl 2-[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetate

C12H19N3O6 — CID 15279668

IUPACmethyl 2-[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H19N3O6/c1-12(2)20-10-6(4-8(16)18-3)19-7(5-14-15-13)9(17)11(10)21-12/h6-7,9-11,17H,4-5H2,1-3H3/t6-,7-,9-,10-,11+/m1/s1
InChIKeyAUXBYNAWBCVXHT-MCLWXZDMSA-N
MW301.30 g/mol
LogP0.51
Rot. Bonds4

About methyl 2-[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetate

methyl 2-[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetate (PubChem CID 15279668) has the molecular formula C12H19N3O6 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 2-[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetate
PubChem CID15279668
Molecular FormulaC12H19N3O6
Molecular Weight301.30 g/mol
Exact Mass301.13
IUPAC Namemethyl 2-[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H19N3O6/c1-12(2)20-10-6(4-8(16)18-3)19-7(5-14-15-13)9(17)11(10)21-12/h6-7,9-11,17H,4-5H2,1-3H3/t6-,7-,9-,10-,11+/m1/s1
InChIKeyAUXBYNAWBCVXHT-MCLWXZDMSA-N
XLogP0.51
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 2-[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetate?
The IUPAC name of methyl 2-[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetate (CID 15279668) is methyl 2-[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetate is COC(=O)C[C@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl 2-[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetate?
The InChIKey is AUXBYNAWBCVXHT-MCLWXZDMSA-N. The full InChI is InChI=1S/C12H19N3O6/c1-12(2)20-10-6(4-8(16)18-3)19-7(5-14-15-13)9(17)11(10)21-12/h6-7,9-11,17H,4-5H2,1-3H3/t6-,7-,9-,10-,11+/m1/s1.
What are the key properties of methyl 2-[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetate?
methyl 2-[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetate has a molecular weight of 301.30 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4R,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetate is sourced from PubChem (CID 15279668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).